(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C22H31FN2O5 — CID 166745858

IUPAC(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C1CCN(C(=O)OC(C)(C)C)CC1)N1C[C@@H](C)Oc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C22H31FN2O5/c1-13-12-25(18-11-16(20(26)27)10-17(23)19(18)29-13)14(2)15-6-8-24(9-7-15)21(28)30-22(3,4)5/h10-11,13-15H,6-9,12H2,1-5H3,(H,26,27)/t13-,14?/m1/s1
InChIKeyAAFPMWXKLAAFFW-KWCCSABGSA-N
MW422.50 g/mol
LogP4.15
Rot. Bonds3

About (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 166745858) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID166745858
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCC(C1CCN(C(=O)OC(C)(C)C)CC1)N1C[C@@H](C)Oc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C22H31FN2O5/c1-13-12-25(18-11-16(20(26)27)10-17(23)19(18)29-13)14(2)15-6-8-24(9-7-15)21(28)30-22(3,4)5/h10-11,13-15H,6-9,12H2,1-5H3,(H,26,27)/t13-,14?/m1/s1
InChIKeyAAFPMWXKLAAFFW-KWCCSABGSA-N
XLogP4.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
tert-butyl 2-methyl-4-propan-2-yl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982309
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[1-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
CID 178162914
4-[(1R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperazine-1-carboxylic acid
CID 170432681
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508

Frequently Asked Questions

What is the IUPAC name of (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 166745858) is (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is CC(C1CCN(C(=O)OC(C)(C)C)CC1)N1C[C@@H](C)Oc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is AAFPMWXKLAAFFW-KWCCSABGSA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-13-12-25(18-11-16(20(26)27)10-17(23)19(18)29-13)14(2)15-6-8-24(9-7-15)21(28)30-22(3,4)5/h10-11,13-15H,6-9,12H2,1-5H3,(H,26,27)/t13-,14?/m1/s1.
What are the key properties of (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 166745858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).